Welcome to my blog! As a computational chemist, I'm excited to share my knowledge and passion with you through my blogs on computational and AI chemistry. Let's learn and explore together!

Constrained Optimization: Use VASP + ASE to Fix Bond Length, Bond Angle, & Dihedral Angle during Rel

Fixing bond length, bond angles, and dihedral angles during structural optimization, also referred to as constrained optimization, is a...

High-throughput Computational Modeling Toolkits (continue to update)

This page contains source code and scripts for pre/post-processing high-throughput computational modeling jobs with VASP 5+ and Gaussian...

Compile VASPsol codes into VASP

VASPsol, developed by Kiran Mathew and Dr. Richard Hennig (https://github.com/henniggroup/VASPsol/blob/master/README.md), is an implicit...

Fix Gaussian Error Messages (Continuous update)

Gaussian (v.03, 09, 16) is a popular computational chemistry software for quantum chemical calculations. Despite its many benefits, users...

Transition State search using CI-NEB by VASP-VTST

The transition state (TS) of a chemical reaction is a particular configuration along the reaction coordinate. It is defined as the state...

Generate Quasirandom Doping Structure with MCSQS method implemented by ATAT

Introduction Generating the model of a randomly disordered solid solution phase has alway been a hard nut to crack. The MCSQS (Monte...

An Easy Way to Draw Core-Shell Structures using PPT

Drawing 3D core-shell structures could be a hard nut to crack for many beginners. Here I share an easy way to do it, just follow a few...

Tutorial on installing Alamode on a Linux Machine

Introduction ALAMODE is an open source software designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids....

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